2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol

C15H22N2O5S — CID 23499227

IUPAC2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol
SMILESCCS(=O)(=O)C1CC(C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H22N2O5S/c1-4-23(21,22)13-8-14(15(2,3)9-18)16-12-6-5-10(17(19)20)7-11(12)13/h5-7,13-14,16,18H,4,8-9H2,1-3H3
InChIKeyBUPDLZIYZYSTEG-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.27
Rot. Bonds5

About 2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol

2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol (PubChem CID 23499227) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol
PubChem CID23499227
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol
SMILESCCS(=O)(=O)C1CC(C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H22N2O5S/c1-4-23(21,22)13-8-14(15(2,3)9-18)16-12-6-5-10(17(19)20)7-11(12)13/h5-7,13-14,16,18H,4,8-9H2,1-3H3
InChIKeyBUPDLZIYZYSTEG-UHFFFAOYSA-N
XLogP2.27
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol
CID 57395456
3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol
CID 102567548
actinium;2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]ethanol
CID 23518760
2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
CID 102254993
2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol
CID 81416344
4-methyl-6-nitro-1,2,3,4-tetrahydroquinoline
CID 18367059
N-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide
CID 3474586
2-(5-nitro-2,3-dihydro-1H-indol-2-yl)propan-1-ol
CID 70828178
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 107866679
8-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 102393318
(1S,2R,10R,11R,12S)-5-nitro-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126000768
(3aR,4R,9bS)-4-(4-methylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11879087

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol?
The IUPAC name of 2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol (CID 23499227) is 2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol?
The canonical SMILES for 2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol is CCS(=O)(=O)C1CC(C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol?
The InChIKey is BUPDLZIYZYSTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-4-23(21,22)13-8-14(15(2,3)9-18)16-12-6-5-10(17(19)20)7-11(12)13/h5-7,13-14,16,18H,4,8-9H2,1-3H3.
What are the key properties of 2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol?
2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol has a molecular weight of 342.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol is sourced from PubChem (CID 23499227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).